single_line LiH.out_scf
Total energy
5
1.0e-7

single_line LiH.out_cpp
0.11062        3.01000
2
1.0e-4

single_line LiH.out_cpp
0.11062        3.01000
3
1.0e-4

single_line LiH.out_cpp
0.14663        3.99000
2
2.0e-4

single_line LiH.out_cpp
0.14663        3.99000
3
2.0e-4

single_line LiH.out_cpp
Element EAS
4
1.0e-4

single_line LiH.out_cpp
Element EAS
5
1.0e-4

single_line LiH.out_cpp
Peak intensity
6
1.0e-4

single_line restart.out_cpp
0.11062        3.01000
2
1.0e-4

single_line restart.out_cpp
0.11062        3.01000
3
1.0e-4

single_line restart.out_cpp
0.14663        3.99000
2
2.0e-4

single_line restart.out_cpp
0.14663        3.99000
3
2.0e-4

single_line restart.out_cpp
Element EAS
4
1.0e-4

single_line restart.out_cpp
Element EAS
5
1.0e-4

single_line restart.out_cpp
Peak intensity
6
1.0e-4

single_line
termination of ReSpect
0
0.0e-00
